4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid

C16H24N2O2 — CID 64704930

IUPAC4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CC(C)N1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H24N2O2/c1-4-17-16(3,15(19)20)9-12(2)18-10-13-7-5-6-8-14(13)11-18/h5-8,12,17H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyRNLNYLPLWGFBCI-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.23
Rot. Bonds6

About 4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid

4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid (PubChem CID 64704930) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid
PubChem CID64704930
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CC(C)N1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H24N2O2/c1-4-17-16(3,15(19)20)9-12(2)18-10-13-7-5-6-8-14(13)11-18/h5-8,12,17H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyRNLNYLPLWGFBCI-UHFFFAOYSA-N
XLogP2.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(methylamino)pentanoic acid
CID 64705520
5-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 62229962
4-(4-cyclopropylpiperazin-1-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711857
4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(methylamino)pentan-1-ol
CID 64786439
2-(ethylamino)-4-(2-methoxyphenyl)sulfanyl-2-methylpentanoic acid
CID 64704900
2-(1,3-dihydroisoindol-2-yl)butanoic acid
CID 60727432
4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid
CID 62230995
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711271
2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile
CID 64726912
4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 64712033
2-(ethylamino)-4-methoxy-2-methylpentanoic acid
CID 64709074
2-methyl-2-(methylamino)-4-(3-phenylpyrrolidin-1-yl)pentanoic acid
CID 64702739

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid (CID 64704930) is 4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid is CCNC(C)(CC(C)N1Cc2ccccc2C1)C(=O)O.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid?
The InChIKey is RNLNYLPLWGFBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-17-16(3,15(19)20)9-12(2)18-10-13-7-5-6-8-14(13)11-18/h5-8,12,17H,4,9-11H2,1-3H3,(H,19,20).
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid?
4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid is sourced from PubChem (CID 64704930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).